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Molecular modeling of sigma 1 and sigma 2 receptor ligands: pharmacophore development and comparison using discotech and bioactivity prediction comparison of ab initio and density functional comfa studies for spiro and other receptor ligands

Kardos, Lisa M.

… considered to be a training set, to yield bioactivity prediction for those molecules; this is the internal validation piece. An external test set of molecules with known experimental data can then be used for validation of the CoMFA models. The resulting CoMFA models create contour maps …

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